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1-(benzylamino)-2-methylpropan-2-ol structure
1-(benzylamino)-2-methylpropan-2-ol structure

1-(benzylamino)-2-methylpropan-2-ol

Iupac Name:[6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride
CAS No.:92-32-0
Molecular Weight:302.79856
1. Names and Identifiers
1.1 Name
1-(benzylamino)-2-methylpropan-2-ol
1.2 Synonyms

2-methyl-1-[(phenylmethyl)amino]-2-propanol 2-Propanol, 2-methyl-1-[(phenylmethyl)amino]-

1.3 CAS No.
92-32-0
1.4 CID
7085
1.5 Molecular Formula
C8H6F4O (isomer)
1.6 Inchi
InChI=1S/C17H19N2O.ClH/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14;/h5-11H,1-4H3;1H/q+1;/p-1
1.7 InChkey
INCIMLINXXICKS-UHFFFAOYSA-M
1.8 Canonical Smiles
CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]
1.9 Isomers Smiles
CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]
2. 3D Conformer
3. Properties
3.1 Melting Point
250-260 °C(lit.)
4. Safety and Handling
4.1 Risk Statements
R68
4.2 Safety Statements
22-24/25
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Germ cell mutagenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H341 Suspected of causing genetic defects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:302.79856g/mol
  • Molecular Formula:C8H6F4O
  • Exact Mass:302.118591
  • Monoisotopic Mass:302.118591
  • Complexity:480
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:15.5
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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